About 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601449) has the molecular formula C29H35N9O2
and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
Molecular Properties
| Compound Name | 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea |
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| PubChem CID | 44601449 |
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| Molecular Formula | C29H35N9O2 |
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| Molecular Weight | 541.66 g/mol |
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| Exact Mass | 541.29 |
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| IUPAC Name | 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea |
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| SMILES | CN1CCN(CCn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1 |
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| InChI | InChI=1S/C29H35N9O2/c1-35-12-14-36(15-13-35)16-17-37-11-8-25-27(37)33-26(34-28(25)38-18-20-40-21-19-38)22-2-4-23(5-3-22)31-29(39)32-24-6-9-30-10-7-24/h2-11H,12-21H2,1H3,(H2,30,31,32,39) |
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| InChIKey | PJNNGEPEBZKRBF-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 103.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.66 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601449) is 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is CN1CCN(CCn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1.
What is the InChIKey of 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is PJNNGEPEBZKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-35-12-14-36(15-13-35)16-17-37-11-8-25-27(37)33-26(34-28(25)38-18-20-40-21-19-38)22-2-4-23(5-3-22)31-29(39)32-24-6-9-30-10-7-24/h2-11H,12-21H2,1H3,(H2,30,31,32,39).
What are the key properties of 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 541.66 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(4-methylpiperazin-1-yl)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).